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Research Interests

In our research we investigate the properties of different soft matter systems at the molecular level, using computational modeling and molecular simulation. Our computer simulations can provide molecular-level information that might be difficult or impossible to capture in experiments. Our research is relevant to applications in energy, nanomaterials and nanotechnology, and biomolecular and environmental studies. Current areas of interest are the following:

• Molecular modeling of ionic liquids confined in nanoporous carbons: ionic liquids, which are organic salts that are in liquid state near room temperature, have been considered as alternative electrolytes in several energy-related devices, such as electrochemical double layer capacitors for hybrid vehicles, and dye-sensitized solar cells for the conversion of solar energy. Other organic salts that are in solid state near room temperature have been used as base compounds for the synthesis of nanomaterials with optimized properties. Using molecular simulations, we seek to understand how the properties of these organic salts change when they are confined inside materials with nm-sized pores (comparable to the size of a molecule). Supported by a DNI grant from the Petroleum Research Fund of the American Chemical Society, and by the LONI Institute.
  
  
• Manipulation, alignment and organization of carbon nanotubes and other anisotropic particles using liquid crystals: we are investigating the use of liquid crystals (LCs) to solubilize and control the orientation of carbon nanotubes (CNTs) and other non-spherical particles. We aim at (a) understanding how the solubility of CNTs/anisotropic particles is affected by the molecular structure of the LC, and (b) exploring the use of LCs, combined with patterned surfaces and/or channels, to control the orientation of CNTs and other anisotropic particles. These systems have potential applications in displays, nanoscale electronics, optical sensors, and in developing composites with unique mechanical, thermal and/or electronic properties. Supported by an RCS grant from the Louisiana Board of Regents.
  
  
• Adsorption of polycyclic aromatic hydrocarbons (PAHs) and reactive oxygen species (ROSs) on water and ice surfaces: PAHs are environmental pollutants with important carcinogenic and mutagenic activities. PAHs arise from diverse sources, such as automobile emissions and the incomplete combustion of fossil fuels. Furthermore, PAHs can be adsorbed at water and ice interfaces (water droplets, atmospheric aerosols, fog, mist, snowflakes), and can undergo chemical reactions with ROSs (e.g., ozone and radicals such as OH, HO2 and NO3). These reactions yield oxy- and nitro-PAHs that are even more toxic than PAHs. We are currently performing molecular dynamics simulations to investigate the simultaneous adsorption of PAHs and ROSs at atmospheric air/water and air/ice interfaces. In combination with experiments from Prof. Valsaraj's group, we aim at gaining a fundamental understanding of the molecular-level processes that take place at these interfaces between the different chemical species. Partially supported by a Pfund grant from LA EPSCoR, NSF and the Louisiana Board of Regents.
  
  
• Adsorption of hydrocarbons and dispersants on atmospheric air/salt water interfaces: During the 2010 Deepwater Horizon (DWH) oil spill, a substantial amount of crude oil and dispersant chemicals accumulated on the surface of the sea, and part of the oil evaporated into the atmosphere and contributed to the formation of organic aerosols. Even though breaking waves and bursting bubbles are an important source of generation of aerosols at the sea surface, negligible data has been gathered so far on these aerosolization processes near the DWH accident site. We are conducting classical molecular dynamics (MD) simulations to investigate the adsorption of representative organic molecules at the interface of aqueous salt solutions with air, in the absence and presence of surfactants and/or dispersants. These simulations, in combination with experiments from Prof. Valsaraj's group, will lead to a fundamental understanding of the interfacial properties in these systems, which is important to accurately determine which oil organics and how much of them were transported into the atmosphere through aerosolization processes. Supported by a grant from The Gulf of Mexico Research Initiative .
  
  

Recent Peer-Reviewed Publications

T. P. Liyana-Arachchi, K. T. Valsaraj and F. R. Hung, "Adsorption of naphthalene and ozone on atmospheric air/ice interfaces coated with surfactants: A molecular simulation study", J. Phys. Chem. A 2012, 116, 2519-2528. [DOI]

N. N. Rajput, J. Monk, R. Singh and F. R. Hung, "On the influence of pore size and pore loading on structural and dynamical heterogeneities of an ionic liquid confined in a slit nanopore", J. Phys. Chem. C 2012, 116, 5169-5181. [DOI]

T. P. Liyana-Arachchi, K. T. Valsaraj and F. R. Hung, "A molecular simulation study of the adsorption of naphthalene and ozone on atmospheric air/ice interfaces", J. Phys. Chem. A 2011, 115, 9226-9236. [DOI]

R. Singh, J. Monk and F. R. Hung, "Heterogeneity in the dynamics of the ionic liquid [BMIM+][PF6-] confined in a slit nanopore", J. Phys. Chem. C 2011, 115, 16544-16554. [DOI]

J. Chen, F. Ehrenhauser, T. P. Liyana-Arachchi, F. R. Hung, M. J. Wornat and K. T. Valsaraj, "Adsorption of gas-phase phenanthrene on atmospheric water and ice films", Polycycl. Aromat. Comp. 2011, 31, 201-226. [DOI].

J. Monk, R. Singh and F. R. Hung, "Effects of pore size and pore loading on the properties of ionic liquids confined inside nanoporous CMK-3 carbon materials", J. Phys. Chem. C 2011, 115, 3034-3042. [DOI]

R. Singh, J. Monk and F. R. Hung, "A computational study of the behavior of the ionic liquid [BMIM+][PF6-] confined inside multi-walled carbon nanotubes", J. Phys. Chem. C 2010, 114, 15478-15485. [DOI]

S. Das, D. Bwambok, B. El-Zahab, J. Monk, S. L. de Rooy, S. Challa, M. Li, F. R. Hung, G. A. Baker and I. M. Warner, "Nontemplated approach to tuning the spectral properties of cyanine-based fluorescent nanoGUMBOS", Langmuir 2010, 26, 12867-12876. [DOI]

R. Mukherjee, F. R. Hung, A. Palazoglu and J. A. Romagnoli, "Modeling and multi-resolution characterization for microfabrication applications", Ind. Eng. Chem. Res. 2010, 49, 548-558. [DOI]

F. R. Hung and S. Bale, "Faceted nanoparticles in a nematic liquid crystal: Defect structures and potentials of mean force", Mol. Simulat. 2009, 35, 822-834. [DOI]

F. R. Hung, "Quadrupolar particles in a nematic liquid crystal: Effects of particle size and shape", Phys. Rev. E 2009, 79, 021705. [DOI]

S. Bhattacharya, B. Coasne, F. R. Hung and K. E. Gubbins, "Molecular modeling of templated mesoporous materials, SBA-15: From mesoscopic to molecular models to gas adsorption", Langmuir 2009, 25, 5802-5813. [DOI] (Cover story of vol. 25, iss. 10)

B. T. Gettelfinger, F. R. Hung, J. P. Hernandez-Ortiz, O. Guzman, A. D. Rey, N. L. Abbott and J. J. de Pablo, "Liquid crystal relaxation in three dimensions: The effect of hydrodynamic interactions", Dyna-Colombia 2008, 75, 185-193.

F. R. Hung, B. T. Gettelfinger, G. M. Koenig Jr., N. L. Abbott and J. J. de Pablo, "Nanoparticles in nematic liquid crystals: interactions with nanochannels", J. Chem. Phys. 2007, 127, 124702. [DOI]

F. R. Hung, S. Bhattacharya, B. Coasne, M. Thommes and K. E. Gubbins, "Argon and krypton adsorption on templated mesoporous silicas: molecular simulation and experiment", Adsorption 2007, 13, 425-437. [DOI]

 

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